2-(4,5-dihydro-1H-imidazol-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline

C12H21N3 — CID 58525408

IUPAC2-(4,5-dihydro-1H-imidazol-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
SMILESC1CCC2CN(C3=NCCN3)CCC2C1
InChIInChI=1S/C12H21N3/c1-2-4-11-9-15(8-5-10(11)3-1)12-13-6-7-14-12/h10-11H,1-9H2,(H,13,14)
InChIKeyRIQOSSVUDDXWHN-UHFFFAOYSA-N
MW207.32 g/mol
LogP1.46
Rot. Bonds

About 2-(4,5-dihydro-1H-imidazol-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline

2-(4,5-dihydro-1H-imidazol-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline (PubChem CID 58525408) has the molecular formula C12H21N3 and a molecular weight of 207.32 g/mol. Its IUPAC name is 2-(4,5-dihydro-1H-imidazol-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline.

Molecular Properties

Compound Name2-(4,5-dihydro-1H-imidazol-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
PubChem CID58525408
Molecular FormulaC12H21N3
Molecular Weight207.32 g/mol
Exact Mass207.17
IUPAC Name2-(4,5-dihydro-1H-imidazol-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
SMILESC1CCC2CN(C3=NCCN3)CCC2C1
InChIInChI=1S/C12H21N3/c1-2-4-11-9-15(8-5-10(11)3-1)12-13-6-7-14-12/h10-11H,1-9H2,(H,13,14)
InChIKeyRIQOSSVUDDXWHN-UHFFFAOYSA-N
XLogP1.46
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dihydro-1H-imidazol-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline?
The IUPAC name of 2-(4,5-dihydro-1H-imidazol-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline (CID 58525408) is 2-(4,5-dihydro-1H-imidazol-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline.
What is the SMILES notation for 2-(4,5-dihydro-1H-imidazol-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline?
The canonical SMILES for 2-(4,5-dihydro-1H-imidazol-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline is C1CCC2CN(C3=NCCN3)CCC2C1.
What is the InChIKey of 2-(4,5-dihydro-1H-imidazol-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline?
The InChIKey is RIQOSSVUDDXWHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3/c1-2-4-11-9-15(8-5-10(11)3-1)12-13-6-7-14-12/h10-11H,1-9H2,(H,13,14).
What are the key properties of 2-(4,5-dihydro-1H-imidazol-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline?
2-(4,5-dihydro-1H-imidazol-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline has a molecular weight of 207.32 g/mol, XLogP of 1.46, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dihydro-1H-imidazol-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline is sourced from PubChem (CID 58525408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).